[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(2,5-dichlorophenyl)sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate

C23H22Cl2N4O7S2 — CID 139328227

About [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(2,5-dichlorophenyl)sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(2,5-dichlorophenyl)sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 139328227) has the molecular formula C23H22Cl2N4O7S2 and a molecular weight of 601.49 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(2,5-dichlorophenyl)sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(2,5-dichlorophenyl)sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 139328227
• Molecular Formula: C23H22Cl2N4O7S2
• Molecular Weight: 601.49 g/mol
• Exact Mass: 600.03
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(2,5-dichlorophenyl)sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](Sc2cc(Cl)ccc2Cl)[C@H](OC(C)=O)[C@@H](n2cc(-c3nccs3)nn2)[C@H]1OC(C)=O
• InChI: InChI=1S/C23H22Cl2N4O7S2/c1-11(30)33-10-17-20(34-12(2)31)19(29-9-16(27-28-29)22-26-6-7-37-22)21(35-13(3)32)23(36-17)38-18-8-14(24)4-5-15(18)25/h4-9,17,19-21,23H,10H2,1-3H3/t17-,19+,20+,21-,23-/m1/s1
• InChIKey: JBJFGDVNXJHUGN-XSEKTIEYSA-N
• XLogP: 4.19
• TPSA: 131.73 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.49
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(2,5-dichlorophenyl)sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(2,5-dichlorophenyl)sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 139328227) is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(2,5-dichlorophenyl)sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(2,5-dichlorophenyl)sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(2,5-dichlorophenyl)sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Sc2cc(Cl)ccc2Cl)[C@H](OC(C)=O)[C@@H](n2cc(-c3nccs3)nn2)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(2,5-dichlorophenyl)sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is JBJFGDVNXJHUGN-XSEKTIEYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O7S2/c1-11(30)33-10-17-20(34-12(2)31)19(29-9-16(27-28-29)22-26-6-7-37-22)21(35-13(3)32)23(36-17)38-18-8-14(24)4-5-15(18)25/h4-9,17,19-21,23H,10H2,1-3H3/t17-,19+,20+,21-,23-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(2,5-dichlorophenyl)sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(2,5-dichlorophenyl)sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 601.49 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(2,5-dichlorophenyl)sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 139328227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).